1-[(3R)-4-tert-butyl-2-(4-chlorophenyl)-3-(4-nitrophenyl)-3H-1,2,4-triazol-5-yl]ethanone

C20H21ClN4O3 — CID 40539049

IUPAC1-[(3R)-4-tert-butyl-2-(4-chlorophenyl)-3-(4-nitrophenyl)-3H-1,2,4-triazol-5-yl]ethanone
SMILESCC(=O)C1=NN(c2ccc(Cl)cc2)[C@H](c2ccc([N+](=O)[O-])cc2)N1C(C)(C)C
InChIInChI=1S/C20H21ClN4O3/c1-13(26)18-22-24(16-11-7-15(21)8-12-16)19(23(18)20(2,3)4)14-5-9-17(10-6-14)25(27)28/h5-12,19H,1-4H3/t19-/m1/s1
InChIKeyLQYVVBNBZGUZJZ-LJQANCHMSA-N
MW400.87 g/mol
LogP4.77
Rot. Bonds4

About 1-[(3R)-4-tert-butyl-2-(4-chlorophenyl)-3-(4-nitrophenyl)-3H-1,2,4-triazol-5-yl]ethanone

1-[(3R)-4-tert-butyl-2-(4-chlorophenyl)-3-(4-nitrophenyl)-3H-1,2,4-triazol-5-yl]ethanone (PubChem CID 40539049) has the molecular formula C20H21ClN4O3 and a molecular weight of 400.87 g/mol. Its IUPAC name is 1-[(3R)-4-tert-butyl-2-(4-chlorophenyl)-3-(4-nitrophenyl)-3H-1,2,4-triazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[(3R)-4-tert-butyl-2-(4-chlorophenyl)-3-(4-nitrophenyl)-3H-1,2,4-triazol-5-yl]ethanone
PubChem CID40539049
Molecular FormulaC20H21ClN4O3
Molecular Weight400.87 g/mol
Exact Mass400.13
IUPAC Name1-[(3R)-4-tert-butyl-2-(4-chlorophenyl)-3-(4-nitrophenyl)-3H-1,2,4-triazol-5-yl]ethanone
SMILESCC(=O)C1=NN(c2ccc(Cl)cc2)[C@H](c2ccc([N+](=O)[O-])cc2)N1C(C)(C)C
InChIInChI=1S/C20H21ClN4O3/c1-13(26)18-22-24(16-11-7-15(21)8-12-16)19(23(18)20(2,3)4)14-5-9-17(10-6-14)25(27)28/h5-12,19H,1-4H3/t19-/m1/s1
InChIKeyLQYVVBNBZGUZJZ-LJQANCHMSA-N
XLogP4.77
TPSA79.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(3S)-4-tert-butyl-2-(4-chlorophenyl)-3-thiophen-2-yl-3H-1,2,4-triazol-5-yl]ethanone
CID 40532355
ethyl 5-(4-chlorophenyl)-2-methyl-6-(4-nitrophenyl)-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate
CID 573820
1-chloro-4-nitrobenzene;ethane
CID 90737802
1-[2-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-4-(2-fluorophenyl)-3H-1,2,4-triazol-5-yl]ethanone
CID 4186488
3-(4-chlorophenyl)-5-(4-ethylphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazole
CID 3562515
1-[2-(4-chlorophenyl)-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 46352302
carbonochloridic acid;1-chloro-4-nitrobenzene
CID 88640216
CID 70381437
CID 70381437
(3S,7aS)-2-(4-chlorophenyl)-3-(4-nitrophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
CID 7105499
(2S,4S,5R)-2-(4-chlorophenyl)-4-(4-nitrophenyl)-1,3-dioxan-5-ol
CID 702804
2-(4-chlorophenyl)-4-(4-nitrophenyl)-1,3-dioxan-5-ol
CID 2921539
2-[5-acetyl-1-(4-chlorophenyl)-4-methylimidazol-2-yl]sulfanyl-N-(4-nitrophenyl)acetamide
CID 162639346

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-4-tert-butyl-2-(4-chlorophenyl)-3-(4-nitrophenyl)-3H-1,2,4-triazol-5-yl]ethanone?
The IUPAC name of 1-[(3R)-4-tert-butyl-2-(4-chlorophenyl)-3-(4-nitrophenyl)-3H-1,2,4-triazol-5-yl]ethanone (CID 40539049) is 1-[(3R)-4-tert-butyl-2-(4-chlorophenyl)-3-(4-nitrophenyl)-3H-1,2,4-triazol-5-yl]ethanone.
What is the SMILES notation for 1-[(3R)-4-tert-butyl-2-(4-chlorophenyl)-3-(4-nitrophenyl)-3H-1,2,4-triazol-5-yl]ethanone?
The canonical SMILES for 1-[(3R)-4-tert-butyl-2-(4-chlorophenyl)-3-(4-nitrophenyl)-3H-1,2,4-triazol-5-yl]ethanone is CC(=O)C1=NN(c2ccc(Cl)cc2)[C@H](c2ccc([N+](=O)[O-])cc2)N1C(C)(C)C.
What is the InChIKey of 1-[(3R)-4-tert-butyl-2-(4-chlorophenyl)-3-(4-nitrophenyl)-3H-1,2,4-triazol-5-yl]ethanone?
The InChIKey is LQYVVBNBZGUZJZ-LJQANCHMSA-N. The full InChI is InChI=1S/C20H21ClN4O3/c1-13(26)18-22-24(16-11-7-15(21)8-12-16)19(23(18)20(2,3)4)14-5-9-17(10-6-14)25(27)28/h5-12,19H,1-4H3/t19-/m1/s1.
What are the key properties of 1-[(3R)-4-tert-butyl-2-(4-chlorophenyl)-3-(4-nitrophenyl)-3H-1,2,4-triazol-5-yl]ethanone?
1-[(3R)-4-tert-butyl-2-(4-chlorophenyl)-3-(4-nitrophenyl)-3H-1,2,4-triazol-5-yl]ethanone has a molecular weight of 400.87 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-4-tert-butyl-2-(4-chlorophenyl)-3-(4-nitrophenyl)-3H-1,2,4-triazol-5-yl]ethanone is sourced from PubChem (CID 40539049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).